Main program. More...

#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <strings.h>
#include <unistd.h>
#include <assert.h>
#include "CoMDTypes.h"
#include "decomposition.h"
#include "linkCells.h"
#include "eam.h"
#include "ljForce.h"
#include "initAtoms.h"
#include "memUtils.h"
#include "yamlOutput.h"
#include "parallel.h"
#include "performanceTimers.h"
#include "mycommand.h"
#include "timestep.h"
#include "constants.h"

Include dependency graph for CoMD.c:

Go to the source code of this file.

Macros
#define	REDIRECT_OUTPUT 0

#define	MIN(A, B) ((A) < (B) ? (A) : (B))

Functions
static SimFlat *	initSimulation (Command cmd)
	Initialized the main CoMD data stucture, SimFlat, based on command line input from the user. More...

static void	destroySimulation (SimFlat **ps)
	frees all data associated with ps and frees ps More...

static void	initSubsystems (void)

static void	finalizeSubsystems (void)

static BasePotential *	initPotential (int doeam, const char potDir, const char potName, const char *potType)
	decide whether to get LJ or EAM potentials More...

static SpeciesData *	initSpecies (BasePotential *pot)

static Validate *	initValidate (SimFlat *s)

static void	validateResult (const Validate val, SimFlat sim)

static void	sumAtoms (SimFlat *s)

static void	printThings (SimFlat *s, int iStep, double elapsedTime)
	Prints current time, energy, performance etc to monitor the state of the running simulation. More...

static void	printSimulationDataYaml (FILE file, SimFlat s)
	Print information about the simulation in a format that is (mostly) YAML compliant. More...

static void	sanityChecks (Command cmd, double cutoff, double latticeConst, char latticeType[8])
	Check that the user input meets certain criteria. More...

int	main (int argc, char **argv)

Detailed Description

Main program.

Definition in file CoMD.c.

Macro Definition Documentation

#define MIN	(	A,
		B
	)	((A) < (B) ? (A) : (B))

Definition at line 64 of file CoMD.c.

#define REDIRECT_OUTPUT 0

Definition at line 63 of file CoMD.c.

Function Documentation

void destroySimulation ( SimFlat ** ps )

static

frees all data associated with *ps and frees *ps

Definition at line 217 of file CoMD.c.

Here is the call graph for this function:

Here is the caller graph for this function:

void finalizeSubsystems ( void )

static

Definition at line 244 of file CoMD.c.

Here is the call graph for this function:

Here is the caller graph for this function:

BasePotential * initPotential	(	int	doeam,
		const char *	potDir,
		const char *	potName,
		const char *	potType
	)

static

decide whether to get LJ or EAM potentials

Definition at line 253 of file CoMD.c.

Here is the call graph for this function:

Here is the caller graph for this function:

SimFlat * initSimulation ( Command cmd )

static

Initialized the main CoMD data stucture, SimFlat, based on command line input from the user.

Also performs certain sanity checks on the input to screen out certain non-sensical inputs.

Simple data members such as the time step dt are initialized directly, substructures such as the potential, the link cells, the atoms, etc., are initialized by calling additional initialization functions (initPotential(), initLinkCells(), initAtoms(), etc.). Initialization order is set by the natural dependencies of the substructure such as the atoms need the link cells so the link cells must be initialized before the atoms.

Definition at line 161 of file CoMD.c.

Here is the call graph for this function: